Abstract
The molar octanol solubility of an organic nonelectrolytes can be reasonably predicted solely from its melting point provided that its liquid (or a hypothetical super-cooled liquid) form is miscible with octanol. The aim of this work is to develop criteria to determine if the real or hypothetical liquid form of a given compound will be miscible with octanol based on its molar volume and solubility parameter. Fortunately, most organic compounds (including most drugs) conform to the criteria for complete liquid miscibility, and therefore have solubilities that are proportional to their melting points. The results show that more than 95% of the octanol solubilities studied are predicted with an error of less than 1 logarithmic unit.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 2112-2119 |
| Number of pages | 8 |
| Journal | Journal of Pharmaceutical Sciences |
| Volume | 102 |
| Issue number | 7 |
| DOIs | |
| State | Published - Jul 2013 |
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Keywords
- Physicochemical properties
- QSPR
- Solubility
- Structure-property relationship (SPR)
- Thermodynamics
ASJC Scopus subject areas
- Pharmaceutical Science
Cite this
Predicting the octanol solubility of organic compounds. / Admire, Brittany; Yalkowsky, Samuel H.
In: Journal of Pharmaceutical Sciences, Vol. 102, No. 7, 07.2013, p. 2112-2119.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Predicting the octanol solubility of organic compounds
AU - Admire, Brittany
AU - Yalkowsky, Samuel H
PY - 2013/7
Y1 - 2013/7
N2 - The molar octanol solubility of an organic nonelectrolytes can be reasonably predicted solely from its melting point provided that its liquid (or a hypothetical super-cooled liquid) form is miscible with octanol. The aim of this work is to develop criteria to determine if the real or hypothetical liquid form of a given compound will be miscible with octanol based on its molar volume and solubility parameter. Fortunately, most organic compounds (including most drugs) conform to the criteria for complete liquid miscibility, and therefore have solubilities that are proportional to their melting points. The results show that more than 95% of the octanol solubilities studied are predicted with an error of less than 1 logarithmic unit.
AB - The molar octanol solubility of an organic nonelectrolytes can be reasonably predicted solely from its melting point provided that its liquid (or a hypothetical super-cooled liquid) form is miscible with octanol. The aim of this work is to develop criteria to determine if the real or hypothetical liquid form of a given compound will be miscible with octanol based on its molar volume and solubility parameter. Fortunately, most organic compounds (including most drugs) conform to the criteria for complete liquid miscibility, and therefore have solubilities that are proportional to their melting points. The results show that more than 95% of the octanol solubilities studied are predicted with an error of less than 1 logarithmic unit.
KW - Physicochemical properties
KW - QSPR
KW - Solubility
KW - Structure-property relationship (SPR)
KW - Thermodynamics
UR - http://www.scopus.com/inward/record.url?scp=84879007800&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84879007800&partnerID=8YFLogxK
U2 - 10.1002/jps.23561
DO - 10.1002/jps.23561
M3 - Article
C2 - 23609069
AN - SCOPUS:84879007800
VL - 102
SP - 2112
EP - 2119
JO - Journal of Pharmaceutical Sciences
JF - Journal of Pharmaceutical Sciences
SN - 0022-3549
IS - 7
ER -